运用过渡族金属bcc结构EAM(embedded atom method)模型,计算了碱金属Li,Na,K,Rb,Cs的单空位自扩散激活能、双空位形成能和双空位结合能,计算的单空位迁移能和迁移激活能同实验结果符合得很好,计算的双空位迁移能和迁移激活能同已有的实验结果基本相符。 Based on the embedded atom method (EAM) model of transition metal bcc, the single vacancy self-diffusion activation energy, double vacancy formation energy and double vacancy binding energy of alkali metals Li, Na, K, Rb and Cs were calculated. The energetic and migratory activation energies are in good agreement with the experimental results, and the calculated dual vacancy migration energy and migration activation energy are in good agreement with the existing experimental results.